FMO DATABASE

FMODB ID: 762QK

Calculation Name: 3C97-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C97

Chain ID: A

ChEMBL ID:

UniProt ID: Q2U940

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	120
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-829139.339856
FMO2-HF: Nuclear repulsion	781370.488603
FMO2-HF: Total energy	-47768.851252
FMO2-MP2: Total energy	-47905.10027

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:552:PRO)

Summations of interaction energy for fragment #1(A:552:PRO)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-3.277	-1.593	-0.012	-0.734	-0.938	0.001

Interaction energy analysis for fragmet #1(A:552:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.028

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	554	SER	0	-0.051	-0.025	3.866	0.497	2.053	-0.011	-0.728	-0.817	0.001
4	A	555	VAL	0	-0.017	-0.023	5.851	0.095	0.095	0.000	0.000	0.000	0.000
5	A	556	LEU	0	-0.021	0.007	9.390	0.151	0.151	0.000	0.000	0.000	0.000
6	A	557	ILE	0	-0.023	-0.021	12.855	0.018	0.018	0.000	0.000	0.000	0.000
7	A	558	ALA	0	-0.011	-0.014	15.850	0.032	0.032	0.000	0.000	0.000	0.000
8	A	559	GLU	-1	-0.795	-0.924	19.224	-0.157	-0.157	0.000	0.000	0.000	0.000
9	A	560	ASP	-1	-0.774	-0.880	22.023	-0.141	-0.141	0.000	0.000	0.000	0.000
10	A	561	ASN	0	0.061	0.038	25.001	0.020	0.020	0.000	0.000	0.000	0.000
11	A	562	ASP	-1	-0.843	-0.918	24.180	-0.109	-0.109	0.000	0.000	0.000	0.000
12	A	563	ILE	0	-0.014	-0.004	23.689	0.002	0.002	0.000	0.000	0.000	0.000
13	A	564	CYS	0	-0.015	-0.001	22.959	0.010	0.010	0.000	0.000	0.000	0.000
14	A	565	ARG	1	0.827	0.901	19.156	0.145	0.145	0.000	0.000	0.000	0.000
15	A	566	LEU	0	-0.029	-0.023	18.741	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	567	VAL	0	-0.047	-0.019	19.168	0.017	0.017	0.000	0.000	0.000	0.000
17	A	568	ALA	0	0.003	-0.002	16.956	0.013	0.013	0.000	0.000	0.000	0.000
18	A	569	ALA	0	0.014	0.007	14.650	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	570	LYS	1	0.970	0.980	14.064	0.023	0.023	0.000	0.000	0.000	0.000
20	A	571	ALA	0	-0.071	-0.025	15.117	0.049	0.049	0.000	0.000	0.000	0.000
21	A	572	LEU	0	-0.010	-0.018	10.255	0.042	0.042	0.000	0.000	0.000	0.000
22	A	573	GLU	-1	-0.884	-0.931	9.784	0.108	0.108	0.000	0.000	0.000	0.000
23	A	574	LYS	1	0.914	0.953	10.493	-0.204	-0.204	0.000	0.000	0.000	0.000
24	A	575	CYS	0	-0.115	-0.058	7.617	0.212	0.212	0.000	0.000	0.000	0.000
25	A	576	THR	0	-0.011	-0.020	4.558	0.489	0.617	-0.001	-0.006	-0.121	0.000
26	A	577	ASN	0	0.017	0.011	6.339	0.015	0.015	0.000	0.000	0.000	0.000
27	A	578	ASP	-1	-0.870	-0.882	4.935	-1.203	-1.203	0.000	0.000	0.000	0.000
28	A	579	ILE	0	0.041	0.020	6.899	-0.285	-0.285	0.000	0.000	0.000	0.000
29	A	580	THR	0	-0.043	-0.015	10.050	0.090	0.090	0.000	0.000	0.000	0.000
30	A	581	VAL	0	-0.012	-0.013	12.980	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	582	VAL	0	-0.053	-0.020	16.417	0.018	0.018	0.000	0.000	0.000	0.000
32	A	583	THR	0	0.021	-0.002	19.557	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	584	ASN	0	0.078	0.031	22.716	0.007	0.007	0.000	0.000	0.000	0.000
34	A	585	GLY	0	0.094	0.042	22.504	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	586	LEU	0	-0.014	0.005	22.608	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	587	GLN	0	0.054	0.012	20.795	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	588	ALA	0	0.013	0.019	18.257	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	589	LEU	0	0.002	0.006	17.933	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	590	GLN	0	0.012	-0.007	19.223	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	591	ALA	0	-0.004	0.009	15.135	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	592	TYR	0	0.000	-0.008	12.587	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	593	GLN	0	-0.067	-0.038	15.616	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	594	ASN	0	-0.093	-0.048	16.177	0.031	0.031	0.000	0.000	0.000	0.000
44	A	595	ARG	1	0.809	0.904	6.792	1.017	1.017	0.000	0.000	0.000	0.000
45	A	596	GLN	0	-0.013	0.004	8.991	-0.054	-0.054	0.000	0.000	0.000	0.000
46	A	597	PHE	0	0.022	-0.006	8.604	-0.098	-0.098	0.000	0.000	0.000	0.000
47	A	598	ASP	-1	-0.849	-0.917	5.863	-3.827	-3.827	0.000	0.000	0.000	0.000
48	A	599	VAL	0	-0.033	-0.022	8.941	0.296	0.296	0.000	0.000	0.000	0.000
49	A	600	ILE	0	0.001	-0.005	11.381	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	601	ILE	0	-0.020	0.001	14.350	0.059	0.059	0.000	0.000	0.000	0.000
51	A	602	MET	0	-0.001	-0.010	16.446	0.000	0.000	0.000	0.000	0.000	0.000
52	A	603	ASP	-1	-0.763	-0.864	19.776	-0.154	-0.154	0.000	0.000	0.000	0.000
53	A	604	ILE	0	-0.086	-0.051	23.129	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	605	GLN	0	-0.109	-0.068	25.849	0.022	0.022	0.000	0.000	0.000	0.000
55	A	606	MET	0	-0.064	0.025	22.436	0.003	0.003	0.000	0.000	0.000	0.000
56	A	607	PRO	0	-0.092	-0.051	27.321	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	608	VAL	0	-0.008	-0.035	28.381	0.007	0.007	0.000	0.000	0.000	0.000
58	A	609	MET	0	-0.047	-0.010	30.853	0.011	0.011	0.000	0.000	0.000	0.000
59	A	610	ASP	-1	-0.792	-0.908	32.935	-0.107	-0.107	0.000	0.000	0.000	0.000
60	A	611	GLY	0	-0.056	-0.020	34.903	0.005	0.005	0.000	0.000	0.000	0.000
61	A	612	LEU	0	0.003	-0.007	36.551	0.005	0.005	0.000	0.000	0.000	0.000
62	A	613	GLU	-1	-0.846	-0.914	36.255	-0.085	-0.085	0.000	0.000	0.000	0.000
63	A	614	ALA	0	0.020	0.004	35.580	0.005	0.005	0.000	0.000	0.000	0.000
64	A	615	VAL	0	-0.035	-0.014	37.652	0.005	0.005	0.000	0.000	0.000	0.000
65	A	616	SER	0	0.018	0.008	41.056	0.006	0.006	0.000	0.000	0.000	0.000
66	A	617	GLU	-1	-0.828	-0.918	38.240	-0.053	-0.053	0.000	0.000	0.000	0.000
67	A	618	ILE	0	-0.046	-0.012	38.489	0.005	0.005	0.000	0.000	0.000	0.000
68	A	619	ARG	1	0.740	0.843	41.783	0.056	0.056	0.000	0.000	0.000	0.000
69	A	620	ASN	0	-0.008	0.005	42.300	0.008	0.008	0.000	0.000	0.000	0.000
70	A	621	TYR	0	0.010	0.018	40.804	0.005	0.005	0.000	0.000	0.000	0.000
71	A	622	GLU	-1	-0.787	-0.887	43.812	-0.043	-0.043	0.000	0.000	0.000	0.000
72	A	623	ARG	1	0.883	0.934	46.799	0.042	0.042	0.000	0.000	0.000	0.000
73	A	624	THR	0	-0.077	-0.063	45.483	0.002	0.002	0.000	0.000	0.000	0.000
74	A	625	HIS	1	0.808	0.904	43.313	0.038	0.038	0.000	0.000	0.000	0.000
75	A	626	ASN	0	-0.021	0.002	48.236	0.002	0.002	0.000	0.000	0.000	0.000
76	A	627	THR	0	-0.013	0.005	47.010	0.001	0.001	0.000	0.000	0.000	0.000
77	A	628	LYS	1	0.845	0.917	45.657	0.042	0.042	0.000	0.000	0.000	0.000
78	A	629	ARG	1	0.807	0.880	48.775	0.045	0.045	0.000	0.000	0.000	0.000
79	A	630	ALA	0	-0.033	-0.028	45.301	0.001	0.001	0.000	0.000	0.000	0.000
80	A	631	SER	0	0.024	0.005	47.259	0.000	0.000	0.000	0.000	0.000	0.000
81	A	632	ILE	0	-0.054	-0.023	42.676	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	633	ILE	0	0.005	0.009	44.664	0.001	0.001	0.000	0.000	0.000	0.000
83	A	634	ALA	0	0.016	0.018	42.629	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	635	ILE	0	-0.010	-0.012	37.938	0.000	0.000	0.000	0.000	0.000	0.000
85	A	636	THR	0	-0.013	-0.046	39.975	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	637	ALA	0	-0.016	-0.009	40.354	0.002	0.002	0.000	0.000	0.000	0.000
87	A	638	ASP	-1	-0.857	-0.880	42.182	-0.087	-0.087	0.000	0.000	0.000	0.000
88	A	639	THR	0	-0.056	-0.041	44.481	0.001	0.001	0.000	0.000	0.000	0.000
89	A	640	ILE	0	-0.013	-0.005	47.049	0.000	0.000	0.000	0.000	0.000	0.000
90	A	641	ASP	-1	-0.926	-0.960	49.565	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	642	ASP	-1	-0.814	-0.867	51.831	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	643	ASP	-1	-0.934	-0.961	51.800	-0.050	-0.050	0.000	0.000	0.000	0.000
93	A	644	ARG	1	0.788	0.857	52.992	0.046	0.046	0.000	0.000	0.000	0.000
94	A	645	PRO	0	-0.008	0.014	51.628	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	646	GLY	0	0.017	-0.006	51.240	0.001	0.001	0.000	0.000	0.000	0.000
96	A	647	ALA	0	-0.044	-0.019	49.753	0.000	0.000	0.000	0.000	0.000	0.000
97	A	648	GLU	-1	-0.886	-0.935	44.473	-0.063	-0.063	0.000	0.000	0.000	0.000
98	A	649	LEU	0	0.048	0.023	43.657	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	650	ASP	-1	-0.786	-0.880	47.526	-0.046	-0.046	0.000	0.000	0.000	0.000
100	A	651	GLU	-1	-0.829	-0.917	48.464	-0.051	-0.051	0.000	0.000	0.000	0.000
101	A	652	TYR	0	-0.030	-0.013	46.561	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	653	VAL	0	-0.048	-0.022	44.961	0.002	0.002	0.000	0.000	0.000	0.000
103	A	654	SER	0	0.032	0.020	44.208	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	655	LYS	1	0.831	0.908	37.113	0.101	0.101	0.000	0.000	0.000	0.000
105	A	656	PRO	0	0.003	-0.011	40.999	0.000	0.000	0.000	0.000	0.000	0.000
106	A	657	LEU	0	0.020	0.004	39.392	0.003	0.003	0.000	0.000	0.000	0.000
107	A	658	ASN	0	0.067	0.039	42.885	0.000	0.000	0.000	0.000	0.000	0.000
108	A	659	PRO	0	0.017	-0.007	43.253	0.002	0.002	0.000	0.000	0.000	0.000
109	A	660	ASN	0	-0.033	0.001	45.340	0.001	0.001	0.000	0.000	0.000	0.000
110	A	661	GLN	0	0.113	0.060	48.559	0.000	0.000	0.000	0.000	0.000	0.000
111	A	662	LEU	0	0.018	0.010	41.851	0.001	0.001	0.000	0.000	0.000	0.000
112	A	663	ARG	1	0.875	0.929	46.042	0.058	0.058	0.000	0.000	0.000	0.000
113	A	664	ASP	-1	-0.868	-0.936	47.917	-0.048	-0.048	0.000	0.000	0.000	0.000
114	A	665	VAL	0	0.038	0.030	48.735	0.002	0.002	0.000	0.000	0.000	0.000
115	A	666	VAL	0	0.004	0.004	44.959	0.001	0.001	0.000	0.000	0.000	0.000
116	A	667	LEU	0	-0.036	-0.027	48.263	0.002	0.002	0.000	0.000	0.000	0.000
117	A	668	THR	0	-0.020	-0.012	51.243	0.003	0.003	0.000	0.000	0.000	0.000
118	A	669	CYS	0	-0.023	-0.008	49.438	0.002	0.002	0.000	0.000	0.000	0.000
119	A	670	HIS	0	-0.050	0.002	49.522	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	671	SER	0	-0.113	-0.061	51.342	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:552:PRO)